NCID-ZINC05892573

MMsINC code: MMs02510932

• Type: Neutral
• Formula: C₂₆H₂₉FN₄O₈
• SMILES: Fc1ccc(-n2nc(c3nc4cc(C)c(cc4nc23)C)C(OC2OC(CO)C(O)C(O)C2O)C(O)CO)cc1
• InChI: InChI=1/C26H29FN4O8/c1-11-7-15-16(8-12(11)2)29-25-20(28-15)19(30-31(25)14-5-3-13(27)4-6-14)24(17(34)9-32)39-26-23(37)22(36)21(35)18(10-33)38-26/h3-8,17-18,21-24,26,32-37H,9-10H2,1-2H3/t17-,18+,21-,22-,23-,24+,26-/m1/s1

Potential Energy
Epot(MMFF94)=231.232 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 544.536 g/mol
• logS: -4.35944
• SlogP: 0.03094
• Reactive groups: 0

Topological Properties

• Globularity: 0.155733
• Sterimol/B1: 2.13087
• Sterimol/B2: 5.20816
• Sterimol/B3: 5.64206
• Sterimol/B4: 13.2303
• Sterimol/L: 17.5257

Surface and Volume Properties

• Accessible surface: 823.099
• Positive charged surface: 533.938
• Negative charged surface: 289.161
• Volume: 473.125
• Hydrophobic surface: 542.073
• Hydrophilic surface: 281.026

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0